3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H42N2O8S — CID 90737045

About 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 90737045) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 90737045
• Molecular Formula: C30H42N2O8S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.27
• IUPAC Name: 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)CC(OC)C(Cc2ccccc2)NC(=O)OC2COCC3COCC32)cc1
• InChI: InChI=1S/C30H42N2O8S/c1-21(2)15-32(41(34,35)25-12-10-24(36-3)11-13-25)16-28(37-4)27(14-22-8-6-5-7-9-22)31-30(33)40-29-20-39-18-23-17-38-19-26(23)29/h5-13,21,23,26-29H,14-20H2,1-4H3,(H,31,33)
• InChIKey: VMBXQTSKOKRJDV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 90737045) is 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(OC)C(Cc2ccccc2)NC(=O)OC2COCC3COCC32)cc1.

What is the InChIKey of 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is VMBXQTSKOKRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-21(2)15-32(41(34,35)25-12-10-24(36-3)11-13-25)16-28(37-4)27(14-22-8-6-5-7-9-22)31-30(33)40-29-20-39-18-23-17-38-19-26(23)29/h5-13,21,23,26-29H,14-20H2,1-4H3,(H,31,33).

What are the key properties of 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 590.74 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 90737045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).